African Journal of
Pure and Applied Chemistry

  • Abbreviation: Afr. J. Pure Appl. Chem.
  • Language: English
  • ISSN: 1996-0840
  • DOI: 10.5897/AJPAC
  • Start Year: 2007
  • Published Articles: 368

Article in Press

The Investigation of Spectroscopic Properties of 3-Ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one Compound Using B3LYP and HF Basis Sets

Murat Beytur, Haydar Yüksek

  •  Received: 21 December 2018
  •  Accepted: 24 February 2019
In this study, we reported a combined experimental and theoretical study on 3-ethyl-4-(4-cinnamoyloxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one compound. The title compound was prepared and characterized by 1H and 13C NMR and FT-IR spectra. The molecular geometry, gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shift values, vibrational frequencies and HOMO–LUMO analyses properties of the title compound in the ground state were investigated by using Hartree–Fock (HF) and density functional theory (DFT/B3LYP) methods with 6-31G(d) basic set. Obtained results indicate that there is a good agreement between the experimental and theoretical data.

Keywords: 4,5-dihydro-1H-1,2,4-triazol-5-on, Gaussian 09W, GIAO, B3LYP, HF, 631G(d) basic set